methyl (2R)-2-{[2-(furan-2-yl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 222533
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1occc1)N[C@@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)c1cc(nc2c1cccc2)c1ccco1
• InChI: InChI=1S/C20H20N2O4S/c1-25-20(24)16(9-11-27-2)22-19(23)14-12-17(18-8-5-10-26-18)21-15-7-4-3-6-13(14)15/h3-8,10,12,16H,9,11H2,1-2H3,(H,22,23)/t16-/m1/s1
• InChIKey: ZXXIFWFZXIVYMJ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[2-(furan-2-yl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2R)-2-{[2-(furan-2-yl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164278443
• PubChem CID: 39378199

CALCULATED PROPERTIES

• Acid pKa: 15.134765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1426065
• LogD (pH = 7.4): 3.1426091
• Log P: 3.1426091
• Molar Refractivity: 103.5458 cm^3
• Polarizability: 42.479794 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds